On the ab initio geometry optimization of molecular solutes

Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

1981 • 8,267 citations

Electric Moments of Molecules in Liquids

1936 • 5,172 citations

AREAS, VOLUMES, PACKING, AND PROTEIN STRUCTURE

1977 • 2,631 citations

A scaled particle theory of aqueous and nonaqueous solutions

1976 • 1,255 citations

Ab initio methods in quantum chemistry

1987 • 874 citations

Electrostatic interaction of a solute with a continuum. Improved description of the cavity and of the surface cavity bound charge distribution.

1987 • 355 citations

Evaluation of the dispersion contribution to the solvation energy. A simple computational model in the continuum approximation

1989 • 343 citations

Optimally conditioned optimization algorithms without line searches

1975 • 339 citations

Conformational energy of glycine in aqueous solutions and relative stability of the zwitterionic and neutral forms. An ab initio study

1984 • 219 citations

Improvements of the continuum model. 1. Application to the calculation of the vaporization thermodynamic quantities of nonassociated liquids

1988 • 169 citations

Medium effects on the molecular electronic structure. I. The formulation of a theory for the estimation of a molecular electronic structure surrounded by an anisotropic medium

1987 • 167 citations

Ab initio evaluation of absorption and emission transitions for molecular solutes, including separate consideration of orientational and inductive solvent effects

1983 • 138 citations

Liquid state quantum chemistry : A cavity model

1985 • 81 citations

A self-consistent reaction field approach to liquid photoionization

1987 • 65 citations

Solute-solvent interactions. a simple procedure for constructing the solvent cavity for retaining a molecular solute

1989 • 63 citations

An appraisal of solvation effects on chemical functional groups: The amidic and the esteric linkages

1990 • 60 citations

New approach to the modeling of dielectric media effects in ab initio quantum chemical calculations

1988 • 60 citations

Dependance of atomic radii and volumes on the electron distribution in solute molecule and on solute-solvent interaction

1987 • 31 citations

Introduction of solvent effects in the electrostatic recognition of biological receptors

1988 • 29 citations

Structural deformations of the DNA double helix in the first stages of DNA transcription studied with a simple model

1986 • 27 citations